Implement geomeTRIC option --converge maxiter

[amcisaac]

We'd like to use the GeomeTRIC option --converge maxiter (as documented here), which allows the program to exit gracefully after hitting the maximum number of iterations, but it's not currently supported in QCSubmit. We will open a PR to implement it as one of the options for convergence_set in GeometricProcedure.

[amcisaac]

This is currently blocked by the fact that --converge maxiter is (as far as I can tell) not implemented in a release version of GeomeTRIC, documented in this issue

[j-wags]

Copying an email I sent earlier to complete the records here:

We'd be happy to have a PR for this and run it on our stack/compute, but I wonder if we can avoid basically testing in prod when we submit to QCArchive (this has led to problems in the past... like I wouldn't put it past QCF to silently fail to pass the keyword to geometric or something weird like that). So could you

1. add a test to the PR with a super short opt of a tiny mol, or that exports the task to the MolSSI QC ecosystem and ensures that the correct keyword is set in the real dataset
2. Manually run 5 or 10 of these step-limited opts on a QCFractal server locally to ensure that they have the desired behavior

I just checked and @amcisaac's still in the developers group on GitHub, so feel free to work directly in a branch of QCSubmit and use the PR to run CI. Once this is merged we can make a stable release for the provenance and any qca-dataset-submission stuff that needs the new version.

[amcisaac]

Thanks for copying that, I should have included it! We will absolutely include tests both locally and in the CI.